Missing 2k(F) response for composite fermions in phonon drag |
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Authors: | Zelakiewicz Noh Gramila Pfeiffer West |
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Institution: | Sandia National Laboratories, Albuquerque, New Mexico 87185, USA. |
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Abstract: | The conventional approach to treat charged defects in extended systems in first principles calculations is via the supercell approximation using a neutralizing jellium charge. I explicitly show that errors in the resulting electrostatic potential surface are comparable to a band gap energy in semiconductors, for cell sizes typically used in simulations. I present a method for eliminating divergence of the Coulomb potential in charged supercell calculations that correctly treats the electrostatic potential in the local vicinity of a charged defect, via a mixed boundary condition approach. |
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